Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1933 |
1852 |
|
|
|
|
| 2 |
A1 |
1143 |
1095 |
|
|
|
|
| 3 |
A1 |
875 |
838 |
|
|
|
|
| 4 |
A1 |
745 |
714 |
|
|
|
|
| 5 |
B1 |
795 |
762 |
|
|
|
|
| 6 |
B1 |
298 |
286 |
|
|
|
|
| 7 |
B2 |
1247 |
1195 |
|
|
|
|
| 8 |
B2 |
784 |
751 |
|
|
|
|
| 9 |
B2 |
588 |
564 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4204.6 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4028.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.